EPR Spectra and Spin Density Distribution of O,S-Dimethyl 4,4-Dithioterephthalate Radical Anions

2012 ◽  
Vol 187 (3) ◽  
pp. 382-391
Author(s):  
Jürgen Voss ◽  
Dirk Buddensiek ◽  
Jan Folkert Rosenboom
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Spin Density Distribution ◽  
Epr Spectra ◽  
Radical Anions

Synthese, Struktur-und EPR-Untersuchungen an 57Fe-markiertem Tetra-n-butylammonium-bis(1,1-dicyanoethen-2,2-dithiolato)nitrosyleisen(I), (n-Bu4N)2 [57Fe(NO)(i-mnt)2] / Synthesis, Structural, and EPR Investigations on 57Fe Enriched Tetra-n-butylammonium- bis(1,1-dicyanoethene-2,2-dithiolato)nitrosyliron(I), (n-Bu4N)2[57Fe(NO)(i-mnt)2]

1997 ◽  
Vol 52 (8) ◽  
pp. 919-926 ◽  
Author(s):  
Einar Möller ◽  
Joachim Sieler ◽  
Reinhard Kirmse
Keyword(s):  
Molecular Structure ◽  
Density Distribution ◽  
Spin Density ◽  
Coordination Sphere ◽  
Hyperfine Coupling ◽  
Spin Density Distribution ◽  
Epr Spectra ◽  
Space Group

Abstract The molecular structure and X-as well as Q-band EPR studies of tetra-n-butylammonium-bis(1,1-dicyanoethene-2,2-dithiolato)nitrosyliron(I) enriched with 57Fe are reported, (n-Bu4N)2[Fe(NO)(i-mnt)2] crystallizes triclinically, space group P1̄ with a = 9,5147(7) Å, b = 10,4841(8) Å, c = 25,840(2) Å, α= 92,510(1)°, β= 92,895(1)°, γ= 111,156(1)° , Z = 2. The g and the hyperfine coupling tensors AN and AFe derived from the EPR spectra are rhombically-symmetric: g1 = 2,043, g2 = 2,039, g3 = 2,031, A1N = 13,8·10-4 cm-1, A2N = 11,6·10-4 cm-1, A3N = 15,2·10-4cm-1, A1Fe = 11,4·10-4cm-1, A2Fe = 15,7·10-4cm-1 and A3Fe = -2,6·10-4cm-1. The spin-density distribution within the first coordination sphere is discussed.

Spin density distribution in oxamato-type transition metal complexes

Polyhedron ◽  
2007 ◽  
Vol 26 (9-11) ◽  
pp. 1773-1775 ◽  
Author(s):  
Björn Bräuer ◽  
Tobias Rüffer ◽  
Reinhard Kirmse ◽  
Jan Griebel ◽  
Florian Weigend ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Density Distribution ◽  
Spin Density ◽  
Transition Metal Complexes ◽  
Spin Density Distribution ◽  
Type Transition
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